Gaussian 09 GINC-KIMIK2077 CBGUSER 000049731 EM64L-G09RevD.01 17-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 240.17269999999985 0 1 AuxInfo=1/0/N:16,19,12,18,17,5,15,14,7,6,8,13,11,10,9,3,4,2,1/CRV:4.3,5.3,7.3,8.3,13.3,14.3,15.3,18.1/rA:43OO1NNCCCCC3C3C3CCC3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s3;s2s4s7;s4;s10;s11;s1s8;s10;s11;s12;s14;s15s17;s1;s5;s5;s6;s6;s7;s7;s3;s8;s8;s4;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13519.inp" -scrdir="/scratch/" chk=000049731.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000049731 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 8 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 16 17 17 18 19 19 19 13 19 9 6 8 26 9 10 29 6 7 20 21 22 23 9 24 25 13 27 28 11 14 12 15 16 30 31 32 33 17 34 18 35 36 37 38 18 39 40 41 42 43 1.4216 1.4211 1.2264 1.4581 1.456 1.0196 1.392 1.4152 1.0149 1.5273 1.5279 1.0978 1.0977 1.0969 1.0967 1.5226 1.0968 1.0967 1.5203 1.0975 1.0971 1.395 1.3949 1.4944 1.3948 1.5254 1.0949 1.0987 1.0968 1.097 1.3949 1.0802 1.3949 1.0869 1.0947 1.0953 1.0951 1.3947 1.0862 1.0861 1.0943 1.0943 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 13 6 6 8 9 9 10 6 6 6 7 7 20 3 3 3 5 5 22 5 5 5 9 9 24 3 3 3 13 13 27 2 2 4 4 4 11 10 10 12 11 11 11 16 16 30 1 1 1 8 8 32 10 10 17 11 11 18 12 12 12 36 36 37 14 14 18 15 15 17 1 1 1 41 41 42 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 19 8 26 26 10 29 29 7 20 21 20 21 21 5 22 23 22 23 23 9 24 25 24 25 25 13 27 28 27 28 28 4 7 7 11 14 14 12 15 15 16 30 31 30 31 31 8 32 33 32 33 33 17 34 34 18 35 35 36 37 38 37 38 38 18 39 39 17 40 40 41 42 43 42 43 43 111.5286 110.9052 109.6985 109.8293 127.5576 115.9625 116.4663 111.2033 109.8488 109.9674 109.4541 109.5606 106.7002 110.3242 110.1878 109.9747 109.3491 109.0899 107.868 112.6437 109.8573 109.8745 108.0841 108.2766 107.9734 110.6785 110.9011 110.6463 108.9394 108.9759 106.5872 127.419 122.065 110.5159 120.8629 119.1448 119.9924 121.1619 119.9996 118.8385 112.2584 112.4136 108.9309 110.8426 108.1152 103.8349 108.7487 109.2669 109.5046 110.3719 110.2062 108.7266 120.0073 124.7254 115.2673 119.9997 120.8668 119.1334 110.1602 111.3034 111.2773 108.0224 108.0462 107.9029 119.9927 120.0862 119.9211 120.0083 120.0003 119.9914 110.5341 110.5335 108.3459 110.1764 108.5831 108.6027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 19 19 19 13 13 13 8 8 8 26 26 26 6 6 6 26 26 26 10 10 29 29 9 9 29 29 7 7 7 20 20 20 21 21 21 6 6 6 20 20 20 21 21 21 5 5 24 24 25 25 3 3 3 27 27 27 28 28 28 4 4 14 14 4 4 11 11 10 10 10 15 15 15 10 10 12 12 11 11 11 30 30 30 31 31 31 10 10 34 34 11 11 35 35 14 14 39 39 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 13 13 13 19 19 19 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 11 11 11 11 14 14 14 14 12 12 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 8 32 33 41 42 43 5 22 23 5 22 23 13 27 28 13 27 28 2 7 2 7 11 14 11 14 3 22 23 3 22 23 3 22 23 9 24 25 9 24 25 9 24 25 2 4 2 4 2 4 1 32 33 1 32 33 1 32 33 12 15 12 15 17 34 17 34 16 30 31 16 30 31 18 35 18 35 36 37 38 36 37 38 36 37 38 18 39 18 39 17 40 17 40 15 40 15 40 179.076 -60.3882 58.5992 -61.2878 60.9608 179.8483 -179.5529 59.6077 -59.1742 58.9505 -61.8888 179.3293 -178.2256 -57.1952 60.8683 -56.8059 64.2245 -177.712 -0.0341 179.9926 -178.6343 1.3923 179.9938 0.0114 -1.412 178.6055 -179.6625 -58.3232 59.4289 -58.3411 62.9982 -179.2497 58.8017 -179.859 -62.1069 178.391 57.843 -60.8042 56.8389 -63.709 177.6438 -59.8361 179.616 60.9687 0.0213 179.9963 121.5816 -58.4434 -121.6939 58.2811 179.2653 59.414 -60.6922 57.0797 -62.7717 177.1222 -58.8425 -178.6939 61.1999 0.0207 -179.9917 -179.9969 -0.0093 179.9967 -0.0244 0.014 179.9929 89.9878 -35.7921 -150.3062 -90.0 144.2202 29.706 0.0 -179.8464 179.9879 0.1415 178.3575 58.561 -61.8331 -55.0117 -174.8082 64.7977 58.177 -61.6194 177.9865 -0.0094 179.9832 -179.9902 0.0024 0.0047 -179.9594 179.8537 -0.1104 0.0 179.9641 -179.9925 -0.0285 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 227 258 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 66174 LenC2= 10071 LenP2D= 31394. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 6.09D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00108 0.00249 0.00312 0.00426 0.00465 0.00608 0.00665 0.00876 0.01327 0.01396 0.01414 0.01648 0.01747 0.01973 0.02005 0.02108 0.02153 0.02157 0.02161 0.02168 0.02194 0.02367 0.02471 0.03483 0.03698 0.04217 0.04386 0.04465 0.04821 0.04866 0.05371 0.05473 0.05523 0.05560 0.05635 0.05660 0.05782 0.06106 0.08412 0.08985 0.09100 0.09383 0.09608 0.10096 0.10569 0.11067 0.11817 0.12152 0.12466 0.12662 0.12953 0.12974 0.13456 0.14478 0.15633 0.15972 0.15998 0.16000 0.16004 0.16012 0.16022 0.16089 0.16143 0.16484 0.21065 0.21463 0.21790 0.21941 0.22012 0.22083 0.22468 0.22546 0.22985 0.23583 0.24009 0.24728 0.24940 0.26415 0.27630 0.29511 0.29854 0.30522 0.30747 0.30851 0.33118 0.33636 0.33829 0.33911 0.33930 0.33965 0.34025 0.34030 0.34055 0.34101 0.34200 0.34211 0.34240 0.34265 0.34272 0.34320 0.34329 0.34457 0.34978 0.35180 0.35253 0.35474 0.35753 0.36112 0.37557 0.39888 0.42047 0.42361 0.42733 0.43365 0.44746 0.45210 0.46045 0.46409 0.46583 0.48187 0.49954 0.62854 0.82223 RFO step: Lambda=-4.24416730D-08. 1 2 3 0.00206847 0.00000305 0.00000000 0.00000109 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 2.76952 2.75842 2.39512 2.79224 2.79474 1.94733 2.63796 2.69867 1.92973 2.91020 2.92085 2.09248 2.08984 2.11955 2.09573 2.90234 2.09717 2.09431 2.89651 2.11003 2.09011 2.70710 2.68424 2.88342 2.67272 2.93856 2.09958 2.08846 2.10859 2.09985 2.66527 2.06229 2.66960 2.07332 2.08906 2.08655 2.08932 2.66864 2.07045 2.06967 2.10051 2.10084 2.08155 1.95896 2.00505 1.93610 1.94701 2.25841 2.01045 2.01432 1.95895 1.92351 1.90290 1.88232 1.92748 1.86644 1.93135 1.97115 1.88086 1.90173 1.91847 1.85856 1.95167 1.89921 1.92673 1.87073 1.94718 1.86475 1.92078 1.98797 1.89242 1.89734 1.89678 1.86602 2.16657 2.12272 1.99370 2.05723 2.12460 2.10133 2.13348 2.06218 2.08712 1.97518 1.94439 1.89722 1.91402 1.89268 1.83418 1.86839 1.92069 1.93720 1.93150 1.92055 1.88601 2.09178 2.07531 2.11609 2.12633 2.06805 2.08881 1.93665 1.92442 1.95570 1.88806 1.88703 1.86936 2.10463 2.07981 2.09874 2.08011 2.09817 2.10490 1.94772 1.94769 1.85705 1.89514 1.90799 1.90754 3.11127 -1.07187 1.01504 -1.05982 1.06406 -3.13975 -3.12594 1.02001 -1.02789 0.92915 -1.20809 3.02720 2.99302 -1.15454 0.92048 -1.06760 1.06803 -3.14014 -0.01452 3.10639 3.12560 -0.03667 -3.11936 0.02947 0.02371 -3.11065 3.13079 -0.97514 1.05537 -1.05408 1.12317 -3.12950 0.98949 -3.11644 -1.08593 2.94400 0.88088 -1.16033 0.82196 -1.24117 3.00081 -1.21184 3.00822 0.96702 -0.75787 2.40383 1.32217 -1.79933 -2.92532 0.23638 3.09338 1.00025 -1.08296 0.90507 -1.18807 3.01191 -1.11994 3.07011 0.98691 0.03934 -3.13293 -3.10939 0.00152 3.13723 -0.00466 0.00305 -3.13884 1.36417 -0.80214 -2.81515 -1.74631 2.37056 0.35755 -0.00468 3.13627 3.10707 -0.03516 -3.13548 1.05617 -1.02424 -0.95267 -3.04421 1.15857 1.04127 -1.05027 -3.13068 -0.00463 3.14012 3.13727 -0.00117 0.00319 3.14051 -3.13775 -0.00044 0.00156 -3.13574 3.13996 0.00266 0.00001 0.00000 -0.00005 0.00000 -0.00001 0.00000 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00003 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00003 0.00004 -0.00001 -0.00004 0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 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0.00020 0.00053 0.00058 0.00064 0.00064 0.00070 0.00075 0.00060 0.00066 0.00071 0.00058 0.00057 0.00048 0.00044 0.00043 0.00034 0.00058 0.00057 0.00048 0.00096 0.00082 0.00098 0.00084 0.00107 0.00093 -0.00007 -0.00016 -0.00010 -0.00016 -0.00025 -0.00019 -0.00010 -0.00019 -0.00013 0.00006 0.00011 0.00000 0.00005 -0.00015 -0.00010 -0.00009 -0.00003 -0.00015 -0.00020 -0.00019 -0.00020 -0.00025 -0.00025 0.00000 0.00004 0.00005 0.00009 0.00026 0.00030 0.00024 0.00031 0.00035 0.00030 0.00025 0.00029 0.00023 0.00006 -0.00006 0.00001 -0.00011 -0.00003 -0.00011 -0.00007 -0.00015 0.00000 0.00007 0.00012 0.00019 0.00000 -0.00001 -0.00004 0.00003 -0.00002 0.00001 0.00004 -0.00002 -0.00001 -0.00008 0.00007 0.00001 -0.00001 0.00001 0.00004 -0.00002 0.00000 -0.00002 -0.00004 0.00002 0.00001 0.00005 -0.00001 -0.00004 -0.00002 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00015 -0.00007 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-0.00075 -0.00093 -0.00074 -0.00099 -0.00080 -0.00015 -0.00005 -0.00004 -0.00006 0.00004 0.00006 -0.00007 0.00002 0.00004 -0.00032 -0.00040 -0.00009 -0.00016 0.00036 0.00012 0.00011 -0.00012 -0.00029 -0.00014 -0.00013 -0.00021 -0.00006 -0.00005 0.00014 0.00008 0.00006 0.00000 0.00016 0.00014 0.00017 -0.00001 -0.00003 0.00000 0.00005 0.00003 0.00006 -0.00003 -0.00006 0.00021 0.00019 -0.00006 -0.00002 0.00000 0.00003 0.00001 -0.00003 0.00003 -0.00001 -0.00004 -0.00007 -0.00016 0.00002 -0.00004 0.00003 0.00015 -0.00001 0.00000 -0.00005 -0.00006 0.00001 0.00002 0.00005 0.00004 0.00010 0.00000 -0.00001 -0.00001 0.00006 0.00001 0.00002 -0.00001 -0.00004 -0.00003 -0.00002 0.00003 0.00002 0.00005 0.00002 0.00002 -0.00002 0.00003 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00003 0.00001 0.00004 -0.00026 -0.00012 -0.00002 -0.00006 -0.00002 0.00009 -0.00001 0.00004 0.00005 0.00011 -0.00001 -0.00020 0.00006 -0.00008 -0.00002 0.00010 -0.00007 0.00001 -0.00009 0.00007 0.00005 0.00000 -0.00008 0.00007 0.00010 -0.00001 -0.00001 -0.00008 0.00001 -0.00001 0.00002 0.00014 -0.00016 -0.00002 0.00006 -0.00004 -0.00012 0.00004 0.00008 0.00003 -0.00008 0.00006 -0.00004 0.00004 0.00000 -0.00004 0.00003 0.00005 -0.00003 0.00009 -0.00009 0.00001 0.00012 -0.00013 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00003 0.00002 -0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00001 0.00005 0.00004 -0.00005 -0.00001 -0.00004 -0.00004 -0.00008 -0.00015 -0.00081 -0.00083 -0.00082 -0.00099 -0.00111 -0.00106 -0.00065 -0.00077 -0.00071 0.00155 0.00152 0.00149 0.00115 0.00112 0.00109 -0.00025 -0.00029 0.00017 0.00012 0.00032 0.00014 -0.00009 -0.00028 0.00110 0.00110 0.00113 0.00126 0.00126 0.00129 0.00108 0.00108 0.00111 0.00124 0.00125 0.00110 0.00112 0.00113 0.00098 0.00129 0.00131 0.00116 0.00002 0.00007 0.00005 0.00010 0.00008 0.00013 -0.00022 -0.00021 -0.00014 -0.00022 -0.00021 -0.00014 -0.00017 -0.00017 -0.00009 -0.00026 -0.00029 -0.00008 -0.00011 0.00022 0.00003 0.00003 -0.00016 -0.00044 -0.00034 -0.00032 -0.00041 -0.00032 -0.00030 0.00014 0.00012 0.00011 0.00010 0.00042 0.00044 0.00041 0.00030 0.00032 0.00029 0.00030 0.00032 0.00029 0.00003 -0.00012 0.00022 0.00008 -0.00008 -0.00013 -0.00007 -0.00012 0.00000 0.00005 0.00014 0.00019 2.76948 2.75835 2.39496 2.79226 2.79470 1.94736 2.63812 2.69866 1.92973 2.91015 2.92079 2.09249 2.08985 2.11960 2.09576 2.90244 2.09717 2.09430 2.89650 2.11009 2.09011 2.70713 2.68423 2.88339 2.67269 2.93854 2.09961 2.08848 2.10864 2.09987 2.66529 2.06227 2.66962 2.07332 2.08908 2.08656 2.08931 2.66863 2.07046 2.06968 2.10053 2.10087 2.08157 1.95900 2.00479 1.93598 1.94699 2.25834 2.01043 2.01441 1.95894 1.92355 1.90295 1.88243 1.92747 1.86624 1.93141 1.97106 1.88084 1.90183 1.91841 1.85856 1.95158 1.89928 1.92679 1.87073 1.94709 1.86482 1.92088 1.98796 1.89241 1.89726 1.89680 1.86601 2.16659 2.12286 1.99354 2.05721 2.12467 2.10128 2.13336 2.06223 2.08720 1.97521 1.94431 1.89728 1.91398 1.89272 1.83418 1.86835 1.92072 1.93724 1.93147 1.92064 1.88592 2.09179 2.07543 2.11596 2.12632 2.06804 2.08882 1.93666 1.92441 1.95568 1.88805 1.88703 1.86939 2.10466 2.07980 2.09873 2.08008 2.09819 2.10491 1.94774 1.94774 1.85709 1.89510 1.90798 1.90750 3.11123 -1.07195 1.01489 -1.06063 1.06324 -3.14058 -3.12693 1.01890 -1.02894 0.92851 -1.20885 3.02649 2.99457 -1.15302 0.92196 -1.06644 1.06915 -3.13905 -0.01477 3.10610 3.12577 -0.03655 -3.11904 0.02961 0.02361 -3.11092 3.13189 -0.97404 1.05650 -1.05283 1.12443 -3.12821 0.99057 -3.11536 -1.08482 2.94524 0.88213 -1.15923 0.82307 -1.24004 3.00179 -1.21054 3.00953 0.96817 -0.75784 2.40390 1.32222 -1.79923 -2.92523 0.23651 3.09316 1.00003 -1.08310 0.90485 -1.18828 3.01178 -1.12011 3.06995 0.98682 0.03908 -3.13322 -3.10948 0.00141 3.13744 -0.00464 0.00308 -3.13899 1.36374 -0.80248 -2.81547 -1.74673 2.37024 0.35725 -0.00454 3.13640 3.10718 -0.03506 -3.13506 1.05661 -1.02382 -0.95237 -3.04389 1.15887 1.04157 -1.04996 -3.13039 -0.00460 3.14000 3.13749 -0.00109 0.00311 3.14038 -3.13782 -0.00055 0.00156 -3.13569 3.14011 0.00285 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000009 0.009150 0.002069 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.302529e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 8 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 16 17 17 18 19 19 19 13 19 9 6 8 26 9 10 29 6 7 20 21 22 23 9 24 25 13 27 28 11 14 12 15 16 30 31 32 33 17 34 18 35 36 37 38 18 39 40 41 42 43 1.4656 1.4597 1.2674 1.4776 1.4789 1.0305 1.3959 1.4281 1.0212 1.54 1.5456 1.1073 1.1059 1.1216 1.109 1.5359 1.1098 1.1083 1.5328 1.1166 1.106 1.4325 1.4204 1.5258 1.4143 1.555 1.111 1.1052 1.1158 1.1112 1.4104 1.0913 1.4127 1.0972 1.1055 1.1042 1.1056 1.4122 1.0956 1.0952 1.1115 1.1117 1.1015 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 13 6 6 8 9 9 10 6 6 6 7 7 20 3 3 3 5 5 22 5 5 5 9 9 24 3 3 3 13 13 27 2 2 4 4 4 11 10 10 12 11 11 11 16 16 30 1 1 1 8 8 32 10 10 17 11 11 18 12 12 12 36 36 37 14 14 18 15 15 17 1 1 1 41 41 42 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 19 8 26 26 10 29 29 7 20 21 20 21 21 5 22 23 22 23 23 9 24 25 24 25 25 13 27 28 27 28 28 4 7 7 11 14 14 12 15 15 16 30 31 30 31 31 8 32 33 32 33 33 17 34 34 18 35 35 36 37 38 37 38 38 18 39 39 17 40 40 41 42 43 42 43 43 112.2404 114.881 110.9303 111.5553 129.3971 115.1906 115.4122 112.2396 110.209 109.0282 107.8491 110.4364 106.9389 110.6583 112.9385 107.7655 108.961 109.9203 106.4875 111.8226 108.8166 110.3937 107.185 111.565 106.8425 110.0528 113.9025 108.4279 108.7095 108.6776 106.9153 124.1355 121.623 114.2307 117.8708 121.7309 120.3971 122.2393 118.1545 119.5831 113.1693 111.4055 108.7029 109.6654 108.4427 105.091 107.0507 110.0475 110.9931 110.6666 110.0394 108.0604 119.8503 118.9067 121.2431 121.8295 118.4904 119.6801 110.9621 110.2609 112.0533 108.1777 108.1186 107.1063 120.5865 119.1645 120.2487 119.1813 120.2165 120.6017 111.5964 111.5945 106.4012 108.5838 109.3198 109.2938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 19 19 19 13 13 13 8 8 8 26 26 26 6 6 6 26 26 26 10 10 29 29 9 9 29 29 7 7 7 20 20 20 21 21 21 6 6 6 20 20 20 21 21 21 5 5 24 24 25 25 3 3 3 27 27 27 28 28 28 4 4 14 14 4 4 11 11 10 10 10 15 15 15 10 10 12 12 11 11 11 30 30 30 31 31 31 10 10 34 34 11 11 35 35 14 14 39 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 13 13 13 19 19 19 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 11 11 11 11 14 14 14 14 12 12 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 8 32 33 41 42 43 5 22 23 5 22 23 13 27 28 13 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0.1829 179.9378 -179.78 -0.025 0.0892 -179.6647 179.9066 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.17269999999985 AuxInfo=1/0/N:16,19,12,18,17,5,15,14,7,6,8,13,11,10,9,3,4,2,1/CRV:4.3,5.3,7.3,8.3,13.3,14.3,15.3,18.1/rA:43OO1NNCCCCC3C3C3CCC3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s3;s2s4s7;s4;s10;s11;s1s8;s10;s11;s12;s14;s15s17;s1;s5;s5;s6;s6;s7;s7;s3;s8;s8;s4;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.793324 0.000000 3.679957 5.115047 0.000000 9.707953 2.348740 6.165110 0.000000 6.101304 2.786719 2.450626 3.757430 0.000000 4.791795 4.301298 1.458084 4.916960 1.527287 0.000000 7.312329 2.409405 3.805615 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3.982014 2.839272 2.190906 1.111050 9.983035 4.212357 3.364886 2.194393 4.912481 4.584562 12.277327 6.236279 5.392889 6.941448 6.211753 5.009504 3.744965 8.165747 9.346343 8.564564 2.017070 0.000000 12.857073 6.238637 9.463813 3.957233 7.226614 8.255293 5.989470 10.583110 5.339388 3.458289 2.151988 1.105166 11.735065 4.616267 2.616273 2.174127 4.830820 4.021823 14.035710 7.798401 7.070334 8.586045 7.947618 6.489631 5.420970 9.851103 11.060665 10.312680 3.491003 1.759316 0.000000 2.124639 7.517825 2.715886 8.738724 5.068473 4.149763 6.521015 2.191264 7.548450 9.975692 11.099447 11.179384 1.115816 10.261383 12.331015 11.430201 11.596376 12.572779 2.707686 4.989032 5.128139 4.517812 4.649280 6.695334 6.927174 2.515920 2.569781 3.093858 8.829895 10.376438 12.105478 0.000000 2.132952 7.759866 2.742212 8.546116 5.028909 4.078094 6.427751 2.179764 7.546648 9.809192 10.773661 10.673050 1.111191 10.279797 12.038288 11.011169 11.607683 12.433260 2.694527 5.295963 4.813204 4.746219 4.176472 6.787974 6.561336 3.095493 3.091659 2.474726 8.472465 9.756003 11.505322 1.802379 0.000000 11.035391 2.171518 7.329980 2.711459 4.980210 6.457451 4.273962 8.747126 2.747732 2.169619 3.456046 4.757979 9.698025 1.091315 3.909887 5.379899 2.185603 3.446755 12.097723 4.663060 5.084662 6.649713 6.955192 4.694369 4.872738 7.102472 9.048262 9.090132 3.716681 4.935655 5.575039 9.547776 9.716515 0.000000 14.245210 6.428916 10.644148 4.611351 8.232424 9.493691 7.032070 11.912441 5.931972 3.433954 2.164373 2.715599 13.013569 3.915853 1.097153 3.602636 3.431128 2.175858 15.390997 8.526509 8.105690 9.775829 9.423626 7.496277 6.792094 10.829296 12.348099 11.824677 4.659144 3.619362 2.344917 13.209749 12.822968 5.007009 0.000000 12.106581 6.414773 8.947980 4.182975 6.897332 7.566305 5.475432 9.840228 5.319416 4.328928 3.526540 2.206846 11.175889 5.651424 4.424450 1.105486 6.230115 5.722172 13.413557 7.589159 7.045881 7.643539 7.133705 5.610700 4.770835 9.454238 10.135054 9.456384 3.412391 2.512243 2.522313 11.657127 11.115032 6.390371 4.365299 0.000000 13.041988 6.156142 9.656027 4.097703 7.379077 8.268378 5.885595 10.684496 5.307535 3.746547 2.837320 2.196912 12.020957 4.802782 3.355403 1.104157 5.107286 4.501226 14.352927 7.850075 7.599140 8.265452 8.054075 5.949897 5.476984 9.997248 10.916288 10.460847 3.713635 3.109154 2.514427 12.361572 12.020512 5.640948 3.311770 1.789651 0.000000 11.302729 4.878816 7.949340 2.877352 5.736545 6.535624 4.216713 8.941973 3.885170 3.141748 2.851494 2.220707 10.305805 4.366010 3.955927 1.105618 5.142706 4.984710 12.631503 6.259285 6.058000 6.498354 6.333972 4.221671 3.802017 8.313284 9.146138 8.733412 2.353945 2.603873 3.111122 10.655587 10.357445 4.952468 4.315065 1.790165 1.777561 0.000000 13.497216 4.680919 9.795895 4.651138 7.446213 8.938522 6.671807 11.229098 5.138630 3.438029 3.942936 5.467961 12.133276 2.166967 3.433609 6.224487 1.095636 2.180259 14.516691 7.150086 7.434951 9.144530 9.371423 7.076687 7.109751 9.555549 11.555858 11.549307 5.494153 5.989976 5.905235 11.956381 12.086081 2.510470 4.342360 7.299403 6.111727 6.147811 0.000000 14.938593 6.357959 11.227625 5.358852 8.785014 10.217248 7.766023 12.615029 6.356479 3.931233 3.457917 4.721204 13.610516 3.445870 2.180029 5.549646 2.183683 1.095222 16.013792 8.767621 8.684929 10.468772 10.406442 8.208840 7.869020 11.182952 13.008344 12.740030 5.852000 5.503484 4.697018 13.602394 13.469771 4.357070 2.507153 6.512637 5.190829 5.909304 2.521659 0.000000 2.135562 10.218837 5.102599 11.043598 7.499330 6.418480 8.871776 4.103679 10.035906 12.318693 13.266143 13.105484 2.722234 12.783298 14.538550 13.397045 14.107989 14.942550 1.111545 7.712908 7.325220 6.900698 6.442590 9.134789 8.972490 5.343519 4.585922 4.241969 10.935471 12.161113 13.912677 3.113274 2.512156 12.194270 15.305331 13.424124 14.419676 12.739632 14.560823 15.975367 0.000000 2.135672 10.044460 5.097408 11.205792 7.536397 6.479583 8.954549 4.124353 10.048771 12.462428 13.544229 13.536192 2.724193 12.776189 14.792583 13.763163 14.105318 15.067045 1.111719 7.512939 7.541783 6.765642 6.776649 9.084955 9.260054 5.033973 4.272275 4.649311 11.229405 12.678625 14.427563 2.526645 3.083489 12.066471 15.642458 13.897739 14.725260 13.003768 14.457911 16.094787 1.805292 0.000000 2.062046 10.952981 5.756476 11.846264 8.231549 6.961147 9.515862 4.473148 10.776812 13.179988 14.156872 13.962801 3.351304 13.657542 15.471966 14.072645 15.024477 15.888784 1.101510 8.403387 8.280488 7.173333 7.014217 9.575491 9.657377 5.970811 4.528457 4.619785 11.725200 13.067642 14.826368 3.690403 3.685840 13.034197 16.253566 14.071014 15.063964 13.328965 15.478089 16.946473 1.805271 1.805123 0.000000 1.0306359 0.0841782 0.0799358 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 219 219 219 219 219 MxSgAt= 43 MxSgA2= 43. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 66174 LenC2= 10033 LenP2D= 31201. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 6.36D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 218 219 219 219 220 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -844.371420150703 -844.388942663408 -0.017522512704 -844.662501155552 -0.273558492144 -844.617597090921 0.044904064631 -844.781155755882 -0.163558664961 -844.799652039101 -0.018496283219 -844.800747540302 -0.001095501201 -844.800868956771 -0.000121416469 -844.800877262895 -0.000008306124 -844.800617309946 0.000259952949 -844.800618430712 -0.000001120766 -844.800618366373 0.000000064339 -844.800619037569 -0.000000671196 -844.800619079303 -0.000000041734 -844.800619081244 -0.000000001941 -844.800619081424 -0.000000000180 -844.800619081457 -0.000000000033 -844.800619081 17 8.418340467618e+02 -4.631737700855e+03 1.613443389161e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191424 IEndB= 191424 NGot= 402653184 MDV= 402535283 LenX= 402535283 LenY= 402478198 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -7.63578031e-02 1.16564086e+00 -2.57919584e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000745624 0.029231696 0.003567926 -0.003349884 -0.051053760 -0.008415465 0.001753455 -0.004744661 0.011402116 -0.007262097 -0.001868211 -0.001240438 -0.002525385 0.002516520 0.002313763 -0.009721457 -0.010744965 0.001099644 0.004252682 -0.003254622 -0.001789118 0.010734577 -0.000090448 0.000107738 0.007424818 0.047702249 0.008237316 0.019459533 -0.011066819 -0.002718980 -0.003875069 0.016733554 0.008034371 -0.007570613 0.008078848 0.006742251 -0.011046642 -0.003098113 0.003695956 -0.007905851 -0.025354650 -0.004336583 -0.005658369 -0.004286710 -0.001350161 0.004111515 0.006551922 -0.003520867 -0.003764260 -0.002786082 -0.000393740 -0.016039024 -0.004586563 -0.001709693 0.011990398 0.001564437 0.000079550 -0.000638516 -0.003756803 -0.004817235 0.001609514 -0.003031057 0.002196430 -0.003769684 0.014044869 -0.008018830 0.002853235 0.003178133 0.006052074 0.000830525 0.007950582 -0.004135668 0.001100500 0.005633573 0.006169279 -0.000826168 -0.007978839 -0.007305795 0.003786137 0.011620188 -0.007946172 -0.001118449 0.000330898 0.005931183 0.001826561 0.004701148 0.001121475 0.008545761 0.001704318 0.003635848 -0.004288941 0.001624206 0.002617688 -0.002377885 -0.008200148 -0.010769681 -0.003012337 -0.009218792 0.005762487 0.011965528 0.002975861 0.000617304 -0.002677639 0.006165011 0.001740088 0.001234434 0.007748697 -0.000625707 -0.004363591 -0.001428481 -0.002794315 0.004465067 -0.001807527 -0.005618025 -0.000068517 -0.006134118 -0.000907634 -0.006660316 -0.001919560 -0.000131312 0.003404182 -0.010380164 0.005997189 0.003043969 -0.008112256 -0.009165317 0.003382680 0.004846638 0.000589060 0.051053760 0.009305384 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -844.819546197700 -844.819576901847 -0.000030704146 -844.819576791007 0.000000110840 -844.819577018053 -0.000000227046 -844.819577082341 -0.000000064288 -844.819577090728 -0.000000008387 -844.819577091085 -0.000000000357 -844.819577091123 -0.000000000039 -844.819577091163 -0.000000000040 -844.819577091 9 8.405206941812e+02 -4.597499226075e+03 1.597165922378e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191424 IEndB= 191424 NGot= 402653184 MDV= 402535283 LenX= 402535283 LenY= 402478198 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 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1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13240 0.85940 0.94564 0.90712 0.93934 1.18410 1.28517 0.15494 0.41520 0.45277 1.13251 0.85919 0.97246 0.86039 1.30435 1.03737 1.03928 0.44537 0.23997 0.36161 1.15935 0.83102 0.83246 0.76242 0.89493 0.92934 1.21962 0.08995 0.13148 0.44530 1.15915 0.83108 0.82380 0.75439 0.98146 1.01968 1.11658 0.13710 0.23139 0.40626 1.17428 0.81423 0.72416 0.62198 0.83784 0.89282 0.93245 0.04874 0.13698 0.20459 1.17435 0.81427 0.73168 0.61657 0.82079 0.88028 0.92149 0.02791 0.14265 0.22027 1.17426 0.81416 0.72272 0.67152 0.86853 0.88492 0.92472 0.10547 0.16606 0.22176 1.17432 0.81424 0.73365 0.61457 0.80631 0.89485 0.93357 0.03530 0.14212 0.22202 1.17456 0.81404 0.78839 0.26689 0.87328 0.84818 0.74910 0.09208 0.04931 0.14075 1.17438 0.81395 0.76057 0.36421 0.80844 0.92142 0.84146 -0.05687 -0.06936 0.15098 1.17436 0.81394 0.75047 0.39745 0.90709 0.87547 0.80766 -0.09791 -0.08959 0.13509 1.17426 0.81421 0.71913 0.69273 0.92637 0.85907 0.88674 0.24348 0.09499 0.15216 1.17444 0.81414 0.74647 0.60866 0.75251 0.87936 0.94332 0.02300 0.13605 0.19016 1.17435 0.81404 0.75173 0.55705 0.94003 0.88765 0.79872 0.07857 0.12390 0.22591 1.17440 0.81405 0.75271 0.54625 0.90905 0.90317 0.79984 0.10558 0.13797 0.25069 1.17427 0.81438 0.72552 0.68240 0.92612 0.88811 0.88391 0.24563 0.17310 0.15708 1.17441 0.81411 0.75398 0.54578 0.90585 0.91241 0.78687 -0.01039 0.14919 0.20608 1.17440 0.81417 0.75338 0.52353 0.92629 0.89050 0.79329 0.14208 0.03965 0.19694 1.17437 0.81436 0.74865 0.65688 0.80237 0.91089 0.91500 0.11518 0.18056 0.17728 0.50930 0.25682 0.51150 0.26311 0.51233 0.31267 0.51648 0.27789 0.50686 0.26092 0.51459 0.27469 0.50635 0.25093 0.51159 0.28590 0.51478 0.26523 0.49831 0.18801 0.51455 0.29147 0.51387 0.25304 0.51440 0.31097 0.51334 0.27951 0.50528 0.18705 0.51673 0.25445 0.51081 0.26877 0.50967 0.25522 0.51144 0.27450 0.51580 0.25658 0.51602 0.25771 0.51244 0.28632 0.51248 0.28789 0.51411 0.25333 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.276077 -0.252501 -0.295863 -0.460888 -0.388056 -0.350263 -0.554110 -0.370964 0.203413 0.290819 0.325964 -0.563134 -0.268127 -0.351947 -0.393710 -0.670506 -0.238290 -0.254226 -0.495540 0.233878 0.225388 0.175006 0.205637 0.232224 0.210719 0.242723 0.202506 0.219989 0.313680 0.193975 0.233084 0.174629 0.207159 0.307669 0.228817 0.220415 0.235111 0.214062 0.227620 0.226278 0.201246 0.199629 0.232561 0.00000 -1.08772303e-01 9.41246531e-01 5.76821388e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2765 2.3924 1.4661 2.8195 -102.6758 -112.7374 -119.4851 -15.4953 -0.2509 1.2487 8.9570 -1.1046 -7.8523 -15.4953 -0.2509 1.2487 -21.7042 -19.6009 36.3217 -35.4260 -95.1146 78.0119 -1.0859 1.5222 12.9452 -8.0581 -13871.7691 -1193.2890 -418.9557 -628.6035 407.0921 43.5415 -53.4365 45.3522 -86.8113 -2713.6136 -2728.8489 -281.5469 56.7347 14.4846 -12.2628 0 -844.8195771 3.852E-9 1.487E-5 6.659275,-0.821269,-5.8380059,-11.5203792,-0.1865268,0.9283529 C01 [X(C15H24N2O2)] -0.1087723 0.9412465 0.5768214 @ 0.000007134 -0.000001210 0.000007462 -0.000000360 0.000047782 0.000014672 0.000015282 0.000015413 0.000009996 -0.000043556 0.000038082 0.000029468 -0.000008643 0.000026937 -0.000010978 -0.000012461 -0.000029626 -0.000015395 0.000031866 0.000017350 0.000001925 -0.000018589 -0.000009909 0.000002125 0.000025189 -0.000081015 -0.000022936 0.000037584 -0.000021492 -0.000013807 -0.000036147 0.000014996 0.000023524 -0.000006618 -0.000003190 -0.000021730 -0.000003917 0.000019402 -0.000009539 -0.000005591 -0.000002184 0.000010504 0.000015672 0.000000570 -0.000012210 0.000009797 -0.000006991 0.000001871 -0.000003764 0.000016595 0.000010711 -0.000000331 -0.000012941 -0.000007276 -0.000000606 0.000017712 -0.000008256 0.000007100 -0.000012430 0.000008664 -0.000003466 -0.000009353 -0.000004266 0.000009628 0.000011217 -0.000007095 -0.000003110 0.000005224 0.000016155 -0.000004672 -0.000001499 -0.000003545 -0.000012172 -0.000004572 -0.000006346 -0.000009021 -0.000009170 0.000007489 0.000006014 0.000004195 -0.000007757 -0.000002000 -0.000003698 0.000002141 0.000003391 0.000007295 -0.000009152 0.000008394 -0.000001836 0.000001544 -0.000000480 0.000000159 0.000005363 -0.000004022 -0.000010949 -0.000000941 0.000004053 -0.000010659 -0.000001243 -0.000010120 0.000002602 0.000001056 0.000000931 0.000007142 0.000000089 0.000000214 0.000001919 0.000001531 -0.000004002 0.000001982 0.000000824 0.000004222 -0.000008524 0.000002365 0.000000040 -0.000001317 -0.000001646 0.000001226 0.000000729 0.000004630 0.000000016 -0.000000032 -0.000000243 -0.000000625 -0.000008946 0.000004620 0.000006518 -0.000005759 -0.000004366 240.17269999999985 AuxInfo=1/0/N:16,19,12,18,17,5,15,14,7,6,8,13,11,10,9,3,4,2,1/CRV:4.3,5.3,7.3,8.3,13.3,14.3,15.3,18.1/rA:43OO1NNCCCCC3C3C3CCC3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s3;s2s4s7;s4;s10;s11;s1s8;s10;s11;s12;s14;s15s17;s1;s5;s5;s6;s6;s7;s7;s3;s8;s8;s4;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000049731 EM64L-G09RevD.01 17-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C15H24N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.17269999999985 0 1 AuxInfo=1/0/N:16,19,12,18,17,5,15,14,7,6,8,13,11,10,9,3,4,2,1/CRV:4.3,5.3,7.3,8.3,13.3,14.3,15.3,18.1/rA:43OO1NNCCCCC3C3C3CCC3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s3;s2s4s7;s4;s10;s11;s1s8;s10;s11;s12;s14;s15s17;s1;s5;s5;s6;s6;s7;s7;s3;s8;s8;s4;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12903.inp" -scrdir="/scratch/" chk=000049731-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000049731 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000149 0.000045 0.098815 0.026421 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.099920e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1314.9930761592 238 552 238 72 72 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.17269999999985 AuxInfo=1/0/N:16,19,12,18,17,5,15,14,7,6,8,13,11,10,9,3,4,2,1/CRV:4.3,5.3,7.3,8.3,13.3,14.3,15.3,18.1/rA:43OO1NNCCCCC3C3C3CCC3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s3;s2s4s7;s4;s10;s11;s1s8;s10;s11;s12;s14;s15s17;s1;s5;s5;s6;s6;s7;s7;s3;s8;s8;s4;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.938359 0.000000 3.725685 5.248330 0.000000 9.803574 2.353881 6.144728 0.000000 6.190828 2.945278 2.482029 3.685492 0.000000 4.900648 4.366121 1.477588 4.966118 1.540011 0.000000 7.457345 2.450830 3.862253 2.463198 1.545648 2.561733 0.000000 2.411349 6.632920 1.478912 7.425817 3.837798 2.491836 5.051906 0.000000 8.729601 1.267442 5.027216 1.395948 2.552016 3.916310 1.535854 6.351697 0.000000 11.145869 3.014096 7.454423 1.428075 4.983660 6.342425 3.856061 8.783123 2.553157 0.000000 12.133348 4.423242 8.513297 2.450361 6.086823 7.345381 4.870107 9.781270 3.794950 1.432538 0.000000 11.965381 5.226780 8.516554 2.914672 6.231315 7.272603 4.939070 9.650363 4.289150 2.590839 1.525843 0.000000 1.465567 7.642429 2.468011 8.581135 4.938160 3.818918 6.311589 1.532766 7.486019 9.881102 10.908496 10.838764 0.000000 11.640622 2.912279 7.915219 2.488118 5.481541 6.941015 4.574426 9.313770 3.064040 1.420438 2.475685 3.888464 10.318001 0.000000 13.453099 5.388874 9.800199 3.735782 7.357286 8.677875 6.194981 11.108156 4.987506 2.442244 1.414342 2.541528 12.193421 2.818707 0.000000 12.063660 5.601471 8.717709 3.398238 6.496401 7.342773 5.033195 9.727854 4.609796 3.349922 2.571647 1.555020 11.047707 4.613289 3.494712 0.000000 13.018554 4.264865 9.295976 3.768341 6.876582 8.346017 5.972726 10.706783 4.471689 2.449732 2.847323 4.372370 11.678261 1.410401 2.436257 5.167105 0.000000 13.873828 5.344671 10.163862 4.263740 7.712325 9.132480 6.673813 11.540344 5.277190 2.836029 2.470535 3.855959 12.558710 2.451620 1.412689 4.718030 1.412181 0.000000 1.459694 10.050168 4.891992 10.996261 7.365395 6.190870 8.716815 3.744235 9.914262 12.299258 13.301656 13.172101 2.428579 12.733548 14.591100 13.361338 14.084591 14.967437 0.000000 6.398368 2.552662 2.746632 3.999874 1.107290 2.185376 2.159698 4.143248 2.670103 5.144071 6.401777 6.779720 5.101398 5.357637 7.569524 7.063177 6.727763 7.726665 7.503218 0.000000 6.301699 3.301687 2.698607 3.801096 1.105894 2.169139 2.192194 4.092965 2.886567 5.003341 6.029835 6.164662 4.966270 5.515653 7.262967 6.668196 6.853517 7.634165 7.353097 1.778382 0.000000 5.135627 4.519032 2.175575 5.222991 2.179943 1.121619 2.768843 2.802240 4.129344 6.595916 7.619868 7.554934 4.249429 7.164444 8.949607 7.412175 8.572699 9.384156 6.506007 2.545783 3.092856 0.000000 5.001518 4.985193 2.100750 5.086461 2.182965 1.109010 2.815625 2.719588 4.283982 6.497693 7.323626 7.026705 4.067307 7.289390 8.703094 7.063397 8.676832 9.315765 6.313872 3.102479 2.520953 1.787171 0.000000 7.519768 2.849211 4.111242 3.048497 2.174200 2.722457 1.109774 5.122925 2.144208 4.370134 5.365350 5.404674 6.498288 5.034307 6.668177 5.188935 6.411412 7.128453 8.852921 2.555116 3.094850 2.458664 3.046499 0.000000 7.625161 3.346695 4.213507 2.542146 2.193424 2.872804 1.108259 5.265685 2.199622 3.956794 4.687127 4.429608 6.550668 4.950517 6.082504 4.508615 6.288136 6.777325 8.898269 3.084902 2.510712 3.200691 2.679903 1.781166 0.000000 4.024123 5.027153 1.030480 6.300730 2.655190 2.081590 4.113234 2.090191 5.060614 7.527642 8.699051 8.875773 2.709212 7.805471 9.920675 9.115810 9.162318 10.142867 5.055270 2.482939 2.931824 2.549360 2.971827 4.325454 4.688193 0.000000 2.576181 6.885688 2.184515 7.794869 4.277239 2.872303 5.347770 1.116581 6.663131 9.160461 10.194425 10.082324 2.166585 9.656066 11.524445 10.011929 11.059447 11.930137 3.972116 4.453629 4.767722 2.730830 3.219254 5.186666 5.652760 2.520623 0.000000 2.673711 7.020295 2.108232 7.468424 4.110696 2.682953 5.136852 1.106036 6.544961 8.861101 9.730312 9.429198 2.158356 9.544709 11.095694 9.464100 10.937184 11.655894 4.023036 4.666204 4.291287 3.050325 2.438539 5.232701 5.117165 2.983699 1.785700 0.000000 9.694991 3.217738 6.158845 1.021170 3.823458 4.900811 2.506976 7.333967 2.050594 2.081775 2.559322 2.436992 8.543642 3.371565 3.965855 2.818883 4.530663 4.776614 10.920344 4.385974 3.902031 5.182264 4.798677 3.085143 2.137572 6.477046 7.731638 7.225810 0.000000 11.100637 5.042127 7.735454 2.722889 5.569920 6.545902 4.402832 8.838744 3.982013 2.839273 2.190907 1.111049 9.983035 4.212357 3.364886 2.194392 4.912481 4.584562 12.277327 6.236280 5.392890 6.941449 6.211754 5.009504 3.744965 8.165747 9.346343 8.564564 2.017071 0.000000 12.857074 6.238637 9.463813 3.957233 7.226615 8.255293 5.989471 10.583110 5.339388 3.458289 2.151989 1.105166 11.735065 4.616268 2.616274 2.174127 4.830821 4.021823 14.035710 7.798401 7.070335 8.586046 7.947619 6.489631 5.420970 9.851102 11.060665 10.312680 3.491004 1.759316 0.000000 2.124639 7.517825 2.715886 8.738723 5.068473 4.149763 6.521014 2.191264 7.548450 9.975691 11.099446 11.179383 1.115816 10.261382 12.331015 11.430200 11.596376 12.572778 2.707686 4.989031 5.128139 4.517811 4.649279 6.695334 6.927174 2.515920 2.569780 3.093858 8.829895 10.376438 12.105478 0.000000 2.132952 7.759866 2.742212 8.546116 5.028909 4.078093 6.427751 2.179764 7.546648 9.809191 10.773661 10.673049 1.111190 10.279797 12.038288 11.011169 11.607683 12.433259 2.694527 5.295962 4.813203 4.746219 4.176472 6.787973 6.561336 3.095493 3.091658 2.474726 8.472465 9.756003 11.505323 1.802378 0.000000 11.035391 2.171519 7.329979 2.711459 4.980210 6.457450 4.273963 8.747127 2.747732 2.169619 3.456045 4.757980 9.698024 1.091315 3.909887 5.379899 2.185604 3.446755 12.097723 4.663059 5.084662 6.649714 6.955192 4.694370 4.872738 7.102472 9.048262 9.090132 3.716681 4.935655 5.575040 9.547775 9.716515 0.000000 14.245210 6.428916 10.644148 4.611351 8.232424 9.493690 7.032070 11.912440 5.931971 3.433954 2.164372 2.715599 13.013568 3.915852 1.097153 3.602635 3.431128 2.175858 15.390996 8.526508 8.105690 9.775829 9.423626 7.496277 6.792093 10.829295 12.348099 11.824676 4.659143 3.619361 2.344916 13.209749 12.822968 5.007009 0.000000 12.106581 6.414773 8.947980 4.182975 6.897333 7.566305 5.475432 9.840228 5.319416 4.328928 3.526540 2.206845 11.175889 5.651424 4.424450 1.105486 6.230115 5.722172 13.413557 7.589159 7.045882 7.643540 7.133706 5.610700 4.770835 9.454237 10.135055 9.456384 3.412391 2.512243 2.522313 11.657127 11.115032 6.390372 4.365299 0.000000 13.041988 6.156142 9.656027 4.097702 7.379077 8.268378 5.885596 10.684496 5.307535 3.746548 2.837320 2.196911 12.020956 4.802782 3.355403 1.104157 5.107286 4.501226 14.352926 7.850075 7.599140 8.265452 8.054076 5.949896 5.476983 9.997247 10.916289 10.460847 3.713635 3.109153 2.514427 12.361571 12.020512 5.640948 3.311770 1.789650 0.000000 11.302729 4.878816 7.949340 2.877351 5.736545 6.535623 4.216714 8.941973 3.885170 3.141748 2.851494 2.220706 10.305805 4.366010 3.955928 1.105618 5.142706 4.984710 12.631502 6.259285 6.058000 6.498355 6.333972 4.221671 3.802017 8.313283 9.146138 8.733412 2.353944 2.603873 3.111122 10.655586 10.357445 4.952468 4.315065 1.790165 1.777561 0.000000 13.497216 4.680919 9.795895 4.651138 7.446213 8.938521 6.671807 11.229097 5.138630 3.438029 3.942936 5.467961 12.133275 2.166967 3.433608 6.224486 1.095636 2.180259 14.516690 7.150085 7.434951 9.144530 9.371423 7.076687 7.109750 9.555548 11.555858 11.549307 5.494152 5.989976 5.905235 11.956381 12.086081 2.510469 4.342359 7.299403 6.111727 6.147811 0.000000 14.938593 6.357959 11.227624 5.358852 8.785014 10.217248 7.766023 12.615029 6.356478 3.931233 3.457916 4.721204 13.610515 3.445870 2.180029 5.549646 2.183682 1.095222 16.013791 8.767621 8.684929 10.468771 10.406442 8.208839 7.869019 11.182951 13.008344 12.740029 5.851999 5.503484 4.697018 13.602394 13.469770 4.357069 2.507153 6.512636 5.190829 5.909304 2.521659 0.000000 2.135562 10.218837 5.102599 11.043598 7.499330 6.418480 8.871776 4.103679 10.035906 12.318693 13.266143 13.105484 2.722234 12.783298 14.538550 13.397045 14.107989 14.942550 1.111544 7.712908 7.325219 6.900698 6.442589 9.134789 8.972491 5.343520 4.585921 4.241969 10.935472 12.161113 13.912677 3.113274 2.512156 12.194270 15.305331 13.424125 14.419675 12.739631 14.560823 15.975367 0.000000 2.135672 10.044460 5.097408 11.205791 7.536396 6.479583 8.954548 4.124353 10.048771 12.462428 13.544228 13.536191 2.724193 12.776189 14.792582 13.763162 14.105317 15.067044 1.111718 7.512939 7.541782 6.765641 6.776648 9.084955 9.260054 5.033973 4.272274 4.649310 11.229405 12.678625 14.427562 2.526645 3.083488 12.066470 15.642457 13.897739 14.725260 13.003767 14.457911 16.094786 1.805292 0.000000 2.062046 10.952981 5.756477 11.846264 8.231550 6.961148 9.515862 4.473148 10.776813 13.179989 14.156872 13.962801 3.351305 13.657543 15.471966 14.072645 15.024477 15.888785 1.101511 8.403388 8.280488 7.173334 7.014217 9.575492 9.657378 5.970812 4.528457 4.619785 11.725201 13.067643 14.826369 3.690404 3.685840 13.034197 16.253566 14.071015 15.063964 13.328966 15.478089 16.946472 1.805271 1.805123 0.000000 C15H24N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.17269999999985 AuxInfo=1/0/N:16,19,12,18,17,5,15,14,7,6,8,13,11,10,9,3,4,2,1/CRV:4.3,5.3,7.3,8.3,13.3,14.3,15.3,18.1/rA:43OO1NNCCCCC3C3C3CCC3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s3;s2s4s7;s4;s10;s11;s1s8;s10;s11;s12;s14;s15s17;s1;s5;s5;s6;s6;s7;s7;s3;s8;s8;s4;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0306360 0.0841782 0.0799358 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 66174 LenC2= 10033 LenP2D= 31201. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 6.36D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 220 220 220 220 220 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -844.417170331128 -844.380991584998 0.036178746130 -844.666669621790 -0.285678036792 -844.661860436910 0.004809184880 -844.781961797116 -0.120101360206 -844.818671751799 -0.036709954683 -844.819380659608 -0.000708907810 -844.819578375892 -0.000197716284 -844.819586180462 -0.000007804570 -844.819532461276 0.000053719185 -844.819531856656 0.000000604620 -844.819532905295 -0.000001048639 -844.819532940878 -0.000000035583 -844.819532970108 -0.000000029229 -844.819532973384 -0.000000003276 -844.819532973484 -0.000000000100 -844.819532973468 0.000000000016 -844.819532973 17 8.405209106166e+02 -4.597499764850e+03 1.597166245100e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477601. IVT= 192300 IEndB= 192300 NGot= 4160749568 MDV= 3756097808 LenX= 3756097808 LenY= 3756040723 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160748896 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411297991. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.20D-14 1.00D-09 XBig12= 3.75D+02 1.33D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 1.04D+02 2.47D+00. 129 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 2.30D-01 4.42D-02. 129 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 6.69D-05 6.94D-04. 63 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 5.00D-09 7.19D-06. 3 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 5.61D-13 8.71D-08. 1 vectors produced by pass 6 Test12= 1.20D-14 1.00D-09 XBig12= 3.59D-16 1.69D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 583 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 270.298 5.789 182.472 -16.192 5.343 121.647 388.947 1.346 346.778 -42.402 27.275 202.647 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1966.400S 2017-05-17T02:53:41.000+02:00 -18.75700 -18.73802 -14.04407 -13.97886 -10.00708 -9.95183 -9.93625 -9.93238 -9.91954 -9.91739 -9.91550 -9.91446 -9.91421 -9.90411 -9.90146 -9.90050 -9.89801 -9.89545 -9.89530 -0.95130 -0.92607 -0.86473 -0.82030 -0.77381 -0.72205 -0.71884 -0.68329 -0.66760 -0.65858 -0.62474 -0.59207 -0.57943 -0.57103 -0.54202 -0.53670 -0.52728 -0.51262 -0.48170 -0.44494 -0.44179 -0.43287 -0.42915 -0.41895 -0.41258 -0.40355 -0.39832 -0.39352 -0.38241 -0.37976 -0.37873 -0.37185 -0.36484 -0.36113 -0.34901 -0.34505 -0.33523 -0.32933 -0.32110 -0.31853 -0.30710 -0.30606 -0.30342 -0.29815 -0.29492 -0.28966 -0.26619 -0.26035 -0.21943 -0.20462 -0.19950 -0.19458 -0.16699 -0.05121 -0.03411 -0.00112 0.03406 0.04589 0.07345 0.08620 0.09328 0.09611 0.09726 0.10183 0.11051 0.11356 0.12180 0.12872 0.13378 0.13763 0.13938 0.14070 0.14272 0.15288 0.16037 0.16188 0.16515 0.16629 0.17124 0.17363 0.17613 0.18086 0.18349 0.18884 0.19458 0.19805 0.20339 0.20730 0.21259 0.22171 0.22675 0.22838 0.23633 0.24452 0.24533 0.25171 0.25743 0.26097 0.26816 0.27951 0.28205 0.28680 0.29175 0.29853 0.30008 0.30431 0.31530 0.32284 0.32967 0.33517 0.34166 0.34560 0.34794 0.35877 0.35989 0.36603 0.36711 0.37664 0.38462 0.38586 0.39995 0.40677 0.41358 0.41971 0.42478 0.42994 0.44162 0.44985 0.46342 0.46700 0.47855 0.47948 0.48478 0.49509 0.52132 0.53002 0.54520 0.55811 0.56661 0.58615 0.61172 0.62719 0.63032 0.63558 0.64661 0.67837 0.71161 0.71507 0.73248 0.75956 0.77446 0.78739 0.80293 0.82505 0.84350 0.84834 0.85519 0.87789 0.88845 0.91234 0.92067 0.93487 0.94985 0.95984 0.96552 0.97513 0.98009 0.98895 1.00180 1.01677 1.02065 1.04197 1.05097 1.05750 1.06199 1.06656 1.07445 1.07782 1.09717 1.10494 1.11538 1.11692 1.13999 1.15575 1.16135 1.18530 1.19799 1.21580 1.23236 1.24114 1.25112 1.28748 1.36181 1.39698 1.41358 1.42583 1.48903 1.55665 1.72048 1.73005 22.31524 22.43494 22.49989 22.53301 22.54555 22.56076 22.57944 22.59356 22.61410 22.63559 22.64691 22.66786 22.67042 22.70070 22.78731 31.50414 31.51639 41.52403 41.56498 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.276072 -0.252575 -0.295767 -0.460978 -0.387986 -0.350340 -0.554099 -0.371026 0.203570 0.290796 0.326043 -0.563215 -0.268074 -0.351828 -0.393672 -0.670442 -0.238270 -0.254267 -0.495570 0.233857 0.225365 0.175010 0.205642 0.232197 0.210716 0.242718 0.202494 0.219995 0.313670 0.193964 0.233093 0.174617 0.207143 0.307587 0.228810 0.220403 0.235088 0.214044 0.227613 0.226290 0.201252 0.199639 0.232568 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N N C C C C C C C C C C C C C C C -0.276072 -0.252575 -0.053049 -0.147308 0.071236 0.030311 -0.111186 0.051464 0.203570 0.290796 0.326043 -0.136159 0.113686 -0.044241 -0.164862 -0.000907 -0.010656 -0.027977 0.137888 0.00000 -1.16715207e-01 1.03614916e+00 3.78444796e-01 2.70298416e+02 5.78915521e+00 1.82471872e+02 -1.61917896e+01 5.34267037e+00 1.21646884e+02 -8.6407 -1.8273 -0.0004 0.0007 0.0012 3.2083 12.6618 23.3977 25.8298 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.3241 23.3497 25.7674 40.9818 53.9027 64.6596 84.0860 89.3943 102.5677 112.3599 130.6873 138.9311 148.7143 162.4851 169.7429 199.5191 222.3097 232.8007 271.7043 295.0857 326.7294 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